7-methyl-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 516425
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c3oc4c(c3ccc2)cccc4)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C22H24N2O2/c1-23-12-5-10-22(21(23)25)11-13-24(15-22)14-16-6-4-8-18-17-7-2-3-9-19(17)26-20(16)18/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: LRKUNUKZDVJGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(dibenzo[b,d]furan-4-ylmethyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.44173652
• LogD (pH = 7.4): 0.123935916
• Log P: 3.0445528
• 摩尔折射率: 102.3824 cm^3
• 极化性: 41.985325 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.08
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2